6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide

C55H36Cl2N10O6S2 — CID 155170924

IUPAC6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide
SMILESCc1cc(-c2cc3c(=O)c(C(=O)NS(=O)Cc4cccc(C)n4)c[nH]c3nc2-c2cccc(-c3cc(-c4cc5c(=O)cc(C(=O)NS(=O)c6ccc(C#N)cc6)[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1
InChIInChI=1S/C55H36Cl2N10O6S2/c1-29-8-6-13-37(60-29)28-74(72)66-54(70)43-27-59-52-42(51(43)69)24-40(35-18-30(2)61-47(56)21-35)50(64-52)34-12-7-11-33(19-34)44-20-36(22-48(57)62-44)39-23-41-46(68)25-45(63-53(41)65-49(39)32-9-4-3-5-10-32)55(71)67-75(73)38-16-14-31(26-58)15-17-38/h3-25,27H,28H2,1-2H3,(H,66,70)(H,67,71)(H,59,64,69)(H,63,65,68)
InChIKeyCRNZYVVLIOQDQN-UHFFFAOYSA-N
MW1068.00 g/mol
LogP9.52
Rot. Bonds12

About 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide

6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide (PubChem CID 155170924) has the molecular formula C55H36Cl2N10O6S2 and a molecular weight of 1068.00 g/mol. Its IUPAC name is 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide
PubChem CID155170924
Molecular FormulaC55H36Cl2N10O6S2
Molecular Weight1068.00 g/mol
Exact Mass1066.16
IUPAC Name6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide
SMILESCc1cc(-c2cc3c(=O)c(C(=O)NS(=O)Cc4cccc(C)n4)c[nH]c3nc2-c2cccc(-c3cc(-c4cc5c(=O)cc(C(=O)NS(=O)c6ccc(C#N)cc6)[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1
InChIInChI=1S/C55H36Cl2N10O6S2/c1-29-8-6-13-37(60-29)28-74(72)66-54(70)43-27-59-52-42(51(43)69)24-40(35-18-30(2)61-47(56)21-35)50(64-52)34-12-7-11-33(19-34)44-20-36(22-48(57)62-44)39-23-41-46(68)25-45(63-53(41)65-49(39)32-9-4-3-5-10-32)55(71)67-75(73)38-16-14-31(26-58)15-17-38/h3-25,27H,28H2,1-2H3,(H,66,70)(H,67,71)(H,59,64,69)(H,63,65,68)
InChIKeyCRNZYVVLIOQDQN-UHFFFAOYSA-N
XLogP9.52
TPSA246.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.00
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide?
The IUPAC name of 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide (CID 155170924) is 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide.
What is the SMILES notation for 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide?
The canonical SMILES for 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide is Cc1cc(-c2cc3c(=O)c(C(=O)NS(=O)Cc4cccc(C)n4)c[nH]c3nc2-c2cccc(-c3cc(-c4cc5c(=O)cc(C(=O)NS(=O)c6ccc(C#N)cc6)[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1.
What is the InChIKey of 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide?
The InChIKey is CRNZYVVLIOQDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36Cl2N10O6S2/c1-29-8-6-13-37(60-29)28-74(72)66-54(70)43-27-59-52-42(51(43)69)24-40(35-18-30(2)61-47(56)21-35)50(64-52)34-12-7-11-33(19-34)44-20-36(22-48(57)62-44)39-23-41-46(68)25-45(63-53(41)65-49(39)32-9-4-3-5-10-32)55(71)67-75(73)38-16-14-31(26-58)15-17-38/h3-25,27H,28H2,1-2H3,(H,66,70)(H,67,71)(H,59,64,69)(H,63,65,68).
What are the key properties of 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide?
6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide has a molecular weight of 1068.00 g/mol, XLogP of 9.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-[3-[3-(2-chloro-6-methyl-4-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylsulfinylcarbamoyl]-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-4-pyridinyl]-N-(4-cyanophenyl)sulfinyl-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-carboxamide is sourced from PubChem (CID 155170924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).